The moisture effect on the neutral and charged thiophene oligomers was investigated using ab initio methods. The influence of water molecules on the geometric relaxation of the neutral and charged tert-thiophenes is found to be important. The torsional distortion in neutral water/tert-thiophene complexes is larger than that of undoped or charged complexes. The relative orientation of the water molecule to thiophene changes dramatically upon the hole injection. The existence of water molecules in the polythiophene suppresses the hole mobility and, therefore, diminishes the efficiency of electroluminescence.
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